(3-bromo-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-yl)benzene

• ChemBase ID: 145098
• Molecular Formular: C35H25Br
• Molecular Mass: 525.477
• Monoisotopic Mass: 524.1139628
• SMILES: c1ccc(cc1)C1=C(C(C(=C1c1ccccc1)c1ccccc1)(c1ccccc1)Br)c1ccccc1
• Canonical SMILES: BrC1(c2ccccc2)C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H25Br/c36-35(30-24-14-5-15-25-30)33(28-20-10-3-11-21-28)31(26-16-6-1-7-17-26)32(27-18-8-2-9-19-27)34(35)29-22-12-4-13-23-29/h1-25H
• InChIKey: HCSNYWQHJSONEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-yl)benzene
• IUPAC Traditional name: (3-bromo-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-yl)benzene
• Synonyms: 5-Bromo-1,2,3,4,5-pentaphenyl-1,3-cyclopentadiene; 5-溴-1,2,3,4,5-五苯基-1,3-环戊二烯

Database IDs

• CAS Number: 56849-84-4
• MDL Number: MFCD00012262
• PubChem SID: 24858150; 162239308
• PubChem CID: 635002

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.67602
• LogD (pH = 7.4): 9.67602
• Log P: 9.67602
• Molar Refractivity: 154.6444 cm^3
• Polarizability: 59.595524 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 188-190 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C35H25Br

DETAILS

Sigma Aldrich - 300969

Packaging
1 g in glass bottle